METHYL ETHYL KETONE PEROXIDE

Mainterm	METHYL ETHYL KETONE PEROXIDE
CAS Reg.No.(or other ID)	1338-23-4
Regnum	177.2420

From www.fda.gov

2D Structure
CID	3672772
IUPAC Name	2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane
InChI	InChI=1S/C8H18O6/c1-5-7(3,11-9)13-14-8(4,6-2)12-10/h9-10H,5-6H2,1-4H3
InChI Key	WFUGQJXVXHBTEM-UHFFFAOYSA-N
Canonical SMILES	CCC(C)(OO)OOC(C)(CC)OO
Molecular Formula	C8H18O6
Wikipedia	2-butanone peroxide

From Pubchem

Property Name	Property Value
Molecular Weight	210.226
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Complexity	146.0
CACTVS Substructure Key Fingerprint	A A A D c e B w O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A D A A A C A S A g A A C C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	77.4
Monoisotopic Mass	210.11
Exact Mass	210.11
XLogP3	None
XLogP3-AA	1.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9365
Human Intestinal Absorption	HIA+	0.6257
Caco-2 Permeability	Caco2-	0.6341
P-glycoprotein Substrate	Non-substrate	0.7234
P-glycoprotein Inhibitor	Non-inhibitor	0.8317
P-glycoprotein Inhibitor	Non-inhibitor	0.9600
Renal Organic Cation Transporter	Non-inhibitor	0.9701
Distribution
Subcellular localization	Mitochondria	0.6785
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8757
CYP450 2D6 Substrate	Non-substrate	0.8643
CYP450 3A4 Substrate	Non-substrate	0.6248
CYP450 1A2 Inhibitor	Non-inhibitor	0.9173
CYP450 2C9 Inhibitor	Non-inhibitor	0.8702
CYP450 2D6 Inhibitor	Non-inhibitor	0.9250
CYP450 2C19 Inhibitor	Non-inhibitor	0.8598
CYP450 3A4 Inhibitor	Non-inhibitor	0.9259
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9431
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9868
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9124
AMES Toxicity	Non AMES toxic	0.5909
Carcinogens	Carcinogens	0.6174
Fish Toxicity	Low FHMT	0.8000
Tetrahymena Pyriformis Toxicity	Low TPT	0.7902
Honey Bee Toxicity	High HBT	0.7886
Biodegradation	Not ready biodegradable	0.8692
Acute Oral Toxicity	III	0.7838
Carcinogenicity (Three-class)	Non-required	0.5669

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.0961	LogS
Caco-2 Permeability	-0.0802	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0058	LD50, mol/kg
Fish Toxicity	2.6223	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.8807	pIGC50, ug/L

From admetSAR

Route of Exposure	Oral ; inhalation ; dermal
Mechanism of Toxicity	MEPK toxicity could occur through lipid peroxidation.
Metabolism	None
Toxicity Values	LD50: 65 mg/kg (Intraperitoneal, Rat) LD50: 484 mg/kg (Oral, Rat) LC50: 200 mg/kg (Inhalation, Rat) LC50: 170 mg/kg (Inhalation, Mouse)
Lethal Dose	None
Carcinogenicity (IARC Classification)	No indication of carcinogenicity to humans (not listed by IARC).
Minimum Risk Level	None
Health Effects	MEKP is highly irritating and corrosive to skin and mucous membranes. A number of cases in which people accidentally or deliberately ingested MEKP solutions, occasionally with fatal results, have been reported. (L1789)
Treatment	None
Reference

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organic hydroperoxides
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Organic hydroperoxides
Alternative Parents	Peroxols Hydrocarbon derivatives Alkyl hydroperoxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Dialkyl peroxide - Hydroperoxide - Alkyl hydroperoxide - Peroxol - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-.